CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192972 (2535424)

Formula C₁₅H₁₆O₄

MW 260.29

InChIKey ZNJBDUDQKUCDBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.203

PSA 48.67

MR 71.037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.72431

PM7_Total_Energy_ev -3237.74692

PM7_Electronic_Energy_ev -21351.86846

PM7_Dipole_Debye 1.99084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 290.25

PM7_COSMO_Volue_cubic_ang 317.51

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.5696296829971184

OPENEYE_Name (5-methoxy-6-methyl-benzofuran-3-yl)methyl cyclopropanecarboxylate

SMILES c1c2c(coc2cc(c1OC)C)COC(=O)C3CC3

Canonical_SMILES COc1cc2c(COC(=O)C3CC3)coc2cc1C

InChI 1/C15H16O4/c1-9-5-14-12(6-13(9)17-2)11(7-18-14)8-19-15(16)10-3-4-10/h5-7,10H,3-4,8H2,1-2H3

InChI_3D 1S/C15H16O4/c1-9-5-14-12(6-13(9)17-2)11(7-18-14)8-19-15(16)10-3-4-10/h5-7,10H,3-4,8H2,1-2H3

AuxInfo 1/0/N:13,14,10,11,2,1,3,15,5,12,6,4,8,7,9,16,18,17,19/E:(3,4)/rA:35nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;;s10;s9s10s11;s5;;s6;d9;s3s7;s8s14;s9s15;s1;s2;s3;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;;4.2899,-2.4226,0;3.7146,-3.8446,0;4.5624,-4.3749,0;4.5988,-3.3737,0;-.8675,1.5032,0;-2.381,-.3784,0;3.0028,-1.2636,0;4.959,-1.6795,0;2.6938,1.3169,0;-1.5143,-.8772,0;3.3117,-2.2146,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.38,-4.2162,0;3.4066,-3.4507,0;5.0513,-4.4794,0;4.3747,-4.8383,0;5.094,-3.3045,0;-.6188,1.937,0;-1.3012,1.752,0;-1.1162,1.0695,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;

Duplicates CHEMBL5192972

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192972.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192972.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192972.sdf

Formula	C₁₅H₁₆O₄
MW	260.29
InChIKey	ZNJBDUDQKUCDBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.203
PSA	48.67
MR	71.037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.72431
PM7_Total_Energy_ev	-3237.74692
PM7_Electronic_Energy_ev	-21351.86846
PM7_Dipole_Debye	1.99084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	290.25
PM7_COSMO_Volue_cubic_ang	317.51
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.5696296829971184
OPENEYE_Name	(5-methoxy-6-methyl-benzofuran-3-yl)methyl cyclopropanecarboxylate
SMILES	c1c2c(coc2cc(c1OC)C)COC(=O)C3CC3
Canonical_SMILES	COc1cc2c(COC(=O)C3CC3)coc2cc1C
InChI	1/C15H16O4/c1-9-5-14-12(6-13(9)17-2)11(7-18-14)8-19-15(16)10-3-4-10/h5-7,10H,3-4,8H2,1-2H3
InChI_3D	1S/C15H16O4/c1-9-5-14-12(6-13(9)17-2)11(7-18-14)8-19-15(16)10-3-4-10/h5-7,10H,3-4,8H2,1-2H3
AuxInfo	1/0/N:13,14,10,11,2,1,3,15,5,12,6,4,8,7,9,16,18,17,19/E:(3,4)/rA:35nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;;s10;s9s10s11;s5;;s6;d9;s3s7;s8s14;s9s15;s1;s2;s3;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;;4.2899,-2.4226,0;3.7146,-3.8446,0;4.5624,-4.3749,0;4.5988,-3.3737,0;-.8675,1.5032,0;-2.381,-.3784,0;3.0028,-1.2636,0;4.959,-1.6795,0;2.6938,1.3169,0;-1.5143,-.8772,0;3.3117,-2.2146,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.38,-4.2162,0;3.4066,-3.4507,0;5.0513,-4.4794,0;4.3747,-4.8383,0;5.094,-3.3045,0;-.6188,1.937,0;-1.3012,1.752,0;-1.1162,1.0695,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;
Duplicates	CHEMBL5192972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192972.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192972.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192972.sdf